N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 220228
• Molecular Formular: C23H25NO8
• Molecular Mass: 443.4465
• Monoisotopic Mass: 443.15801677
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](CO)C)cc2
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)C
• InChI: InChI=1S/C23H25NO8/c1-13(11-25)24-21(26)12-31-15-5-6-16-17(10-15)32-18(22(16)27)7-14-8-19(28-2)23(30-4)20(9-14)29-3/h5-10,13,25H,11-12H2,1-4H3,(H,24,26)/b18-7-/t13-/m0/s1
• InChIKey: JBNWJKQQRJXENN-CZVDMKNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164276138
• PubChem CID: 17572053

CALCULATED PROPERTIES

• Acid pKa: 13.088609
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1927791
• LogD (pH = 7.4): 1.1927782
• Log P: 1.1927791
• Molar Refractivity: 116.4137 cm^3
• Polarizability: 44.611275 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds